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total: 627
Search results for: Mass spectra
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Vacuum ultraviolet photoionization and ionic fragmentation of the isoxazole molecules
PublicationThe photofragmentation of the isoxazole molecules producing ionized atomic and molecular fragments was investigated in the photon energy range of 9e32 eV, using synchrotron radiation excitation combined with ion time-of-flight spectrometry. Twenty-one well resolved cations were identified in the mass spectra of the isoxazole, and their appearance energies were determined. The yield curves of these cations were obtained in the photon...
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Botanical and geographical origin characterization of polish honeys by headspace SPME-GCxGC-TOFMS
PublicationVolatile organic compounds (VOCs) composition of Polish honeys obtained from various geographical regions was studied. Headspace solid phase microextraction (HS-SPME) using Divinylbenzene/Carboxen/Polydimethylsiloxane-coated fibers was used in combination with comprehensive two-dimensional gas chromatography-time-of-flight mass spectrometry (GC× GC-TOFMS) because of the complexity of the samples. Acacia, linden, rapeseed, buckwheat...
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LC-MS and LC-NMR as Complementary Techniques for the Determination of Pharmaceuticals in Dosage Formulations
PublicationPharmaceuticals contain not only pharmacologically active compounds but also a range of excipients. The danger exists that impurities may also be present in such drugs, which may adversely affect their efficacy and even endanger patient health and life. Monitoring the composition of pharmaceutical products is therefore essential. The trace amounts of such impurities in pharmaceuticals are often identified and determined with liquid...
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Effect of sisal fiber filler on thermal properties of bio-based polyurethane composites
PublicationThis work is mainly focused on study of thermal and thermomechanical properties of obtained bio-based polyurethane (coded as bio-PU) composites via using different types of bio-components (bio-glycol, modified soybean oil and sisal fiber) in the procedure. The chemical structure, morphology and mechanical properties were also investigated and described in this manuscript in order to know more perfect characterization of produced...
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Theoretical studies of fragmentation processes of neutral and ionized furan molecule
PublicationThis PhD thesis focuses on the fragmentation mechanism of the furan molecule in the gas phase. The approach taken in this work comprised of three theoretical methodologies considering the dynamical, energetical and entropic aspects of the studied process. First, molecular dynamics simulations were performed. Next, the potential energy surfaces were explored at the DFT/B3LYP level of theory. Finally, a new statistical Microcanonical...
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Novel decahedral TiO2 photocatalysts modified with Ru or Rh NPs: Insight into the mechanism
PublicationNovel decahedral TiO2 modified with Ru or Rh NPs were successfully synthesized by hydrothermal method. The effect of metal type as well as amount of noble metal precursor (0.05, 0.1, 0.2, 0.3 and 0.5 wt.%) on the photocatalytic activity were investigated. Decahedral TiO2 decorated by Ru and Rh nanoparticles was prepared by photodeposition method, whereas Rh doped TiO2 was obtained by onestep hydrothermal method with introduction...
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O 1s excitation and ionization processes in the CO2 molecule studied via detection of low-energy fluorescence emission
PublicationOxygen 1s excitation and ionization processes in the CO2 molecule have been studied with dispersed and non-dispersed fluorescence spectroscopy as well as with the vacuum ultraviolet (VUV) photon-photoion coincidence technique. The intensity of the neutral O emission line at 845 nm shows particular sensitivity to core-to-Rydberg excitations and core-valence double excitations, while shape resonances are suppressed. In contrast,...
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Activity assay of O-Acetyl-L-homoserine sulfhydrylase (CaMet15p).
Open Research DataThe study aimed to obtain conditions optimal for the activity of O-acetyl-L-homoserine sulfhydrylase (CaMet15p) and a method suitable for its measurement. The selection of appropriate reaction conditions included the identification of the reaction buffer and its pH, substrate and enzyme concentrations. The activity of CaMet15p was measured by the detection...
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TiO2 /SrTiO3 and SrTiO3 microspheres decorated with Rh, Ru or Pt nanoparticles: Highly UV–vis responsible photoactivity and mechanism
PublicationA series of TiO2/SrTiO3 and SrTiO3 microspheres decorated by Rh, Ru or Pt NPs were prepared by facile hydrothermal method. The as-prepared samples were characterized by X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), transmission electron microscopy (TEM) with energy-dispersive Xray (EDX) spectroscopy, scanning electron microscopy (SEM), photoluminescence spectrometry (PL), Fourier transform infrared (FT-IR) and...
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Experimental study on models of cylindrical steel tanks under mining tremors and moderate earthquakes
PublicationThe aim of the study is to show the results of complex shaking table experimental investigation focused on the response of two models of cylindrical steel tanks under mining tremors and moderate earthquakes, including the aspects of diagnosis of structural damage. Firstly, the impact and the sweep-sine tests have been carried out, so as to determine the dynamic properties of models filled with different levels of liquid. Then,...
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Evaluation of the photoprotective effect of β-cyclodextrin on the emission of volatile degradation products of ranitidine
PublicationThe process of the photo-excitation of ranitidine hydrochloride (RAN) in a solid state makes visible changes to its colour and generates an unpleasant odour. The purpose of the present study was to observe the protective effects of ˇ-cyclodextrin (CD) complexation as well as the effect of the mixture of two stoichiometries 1:1 and 1:2 (RAN:CD, IC) on the photostability of samples in a solid state. Samples of inclusion complexes...
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Evaluation of the photoprotective effect of ˇ-cyclodextrin on the emission of volatile degradation products of ranitidine
PublicationThe process of the photo-excitation of ranitidine hydrochloride (RAN) in a solid state makes visible changes to its colour and generates an unpleasant odour. The purpose of the present study was to observe the protective effects of ˇ-cyclodextrin (CD) complexation as well as the effect of the mixture of two stoichiometries 1:1 and 1:2 (RAN:CD, IC) on the photostability of samples in a solid state. Sam- ples of inclusion complexes...
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Anionic states of C6Cl6 probed in electron transfer experiments
PublicationThis is the first comprehensive investigation on the anionic species formed in collisions of fast neutral potassium (K) atoms with neutral hexachlorobenzene (C6Cl6) molecules in the laboratory frame range from 10 up to 100 eV. In such ion-pair formation experiments, we also report a novel K+ energy loss spectrum obtained in the forward scattering giving evidence of the most accessible electronic states. The vertical electron affinity...
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Similarities and differences in d6 low-spin ruthenium, rhodium and iridium half-sandwich complexes: synthesis, structure, cytotoxicity and interaction with biological targets
PublicationIn this paper, we discussed the similarities and diferences in d6 low-spin half-sandwich ruthenium, rhodium and iridium complexes containing 2,2′-biimidazole (H2biim). Three new complexes, {[RuCl(H2biim)(η6 -p-cymene)]PF6}2·H2O (1), [(η5 - Cp)RhCl(H2biim)]PF6 (2), and [(η5 -Cp)IrCl(H2biim)]PF6 (3), were fully characterized by CHN, X-ray difraction analysis, UV–Vis, FTIR, and 1 H, 13C and 15N NMR spectroscopies. The complexes exhibit...
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Chemical and biological stability of polyene macrolides
PublicationThe polyene macrolide antibiotics have been used in an-tifungal therapy since first o f them were discovered in 1950's. Up to now, four polyene macrolides are being used in medical practice, namely amphotericin B, nystatin, candi-cidin and pimaricin.The antifungal activity and mode of ac-tion of polyene macrolides is determined by their structure, chemical and physical properties.The main fragment of polyene...
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Prediction of Overall In Vitro Microsomal Stability of Drug Candidates Based on Molecular Modeling and Support Vector Machines. Case Study of Novel Arylpiperazines Derivatives
PublicationOther than efficacy of interaction with the molecular target, metabolic stability is the primary factor responsible for the failure or success of a compound in the drug development pipeline. The ideal drug candidate should be stable enough to reach its therapeutic site of action. Despite many recent excellent achievements in the field of computational methods supporting drug metabolism studies, a well-recognized procedure to model...
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Raman Spectra Measurements for Chemical Identifications - Aspect of Uncertainty Sources and Reduction of Their Effects
PublicationRaman spectrometers enable fast and non-contact identification of examined chemicals. These devices measure Raman spectra and compare with the spectra database to identify unknown and often illicit chemicals (e.g. drugs, explosives) usually without any sample preparation. Raman spectra measurements are a challenge due to noise and interferences present outside the laboratories (field applications). The design of a portable Raman...
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A study of the photoelectron spectra of α-tetrahydrofurfuryl alcohol over the outer valence energy region (9–25 eV)
PublicationPhotoelectron spectra of α-tetrahydrofurfuryl alcohol (THFA) molecules, the threshold spectrum and spectra for constant photoelectron energies, have been measured over the photon energy range 9–25 eV. Analysis of the photoelectron spectra has allowed overlapping photoionization bands to be separated, tentatively assigned and their vertical photoionization energies to be determined. These energies are compared with existing theoretical...
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Photoluminescence spectra of TiO2
Open Research DataThese data contain photoluminescence spectra of TiO2 measured at the temperature of liquid nitrogen. There is a comparison of the photoluminescence spectra of TiO2 heat treated at 400-600oC in the ambient (Ar) and reduced (H2) atmospheres. These emission spectra were recorded after TiO2 excitation with a wavelength of 290 nm
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FTIR in situ - ethylene decomposition on TiO2
Open Research DataThese data contain FTIR spectra recorded in FTIR spectrometer Nicolet iS50 coupled with High Temperature Chamber "The Praying Mantis". These spectra were measured for TiO2 irradiated by UV and under flowing of ethylene gas diluted in air. FTIR spectra were measured in situ during the photocatalytic process of ethylene decomposition. In order to identify...
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Raman spectroscopic investigation of blood and related materials
PublicationThis paper reports preliminary studies on use of Raman spectroscopy for investigation of blood. High quality blood spectra were recorded in-vitro with excitation wavelengths of 830 nm. Because of complex composition of the blood as well as by light attenuation and scattering in the tissues, spectra set up from wide, low-intensive Raman bands and intensive optical background. To get information about origin of bands in Raman spectra...
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Polynomial analysis as a new way of describing dynamic impedance spectra – Differential and relative impedance spectra
PublicationModel measurements of an equivalent electrical system were carried out using the technique of Dynamic Electrochemical Impedance Spectroscopy. The measurement took the form of potentiodynamic changes imposed on the tested system. Using the possibility of continuous impedance measurements, an attempt was made to develop an original and innovative method of analyzing impedance spectrograms, which is termed polynomial analysis. As...
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UV-Vis-DR-TiO2 heated at 400-600oC in Ar or H2
Open Research DataThese data contain UV-Vis/DR spectra of TiO2 heated at 400-600oC in Ar or H2. Transformation of spectra to Kubelka-Munk function was performed together with determination of band gap.
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Algorithms of chemicals detection using raman spectra
PublicationRaman spectrometers are devices which enable fast and non-contact identification of examined chemicals. These devices utilize the Raman phenomenon to identify unknown and often illicit chemicals (e.g. drugs, explosives)without the necessity of their preparation. Now, Raman devices can be portable and therefore can be more widely used to improve security at public places. Unfortunately, Raman spectra measurements is a challenge...
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UV/VIS Spectroscopy of titanium dioxide coated nickel foams
Open Research DataThe data includes UV-Vis spectra of titanium dioxide coated nickel foams heated at 400, 500 and 600 C in Ar. Jasco V-650 Spectrophotometer was used and Spectra Measurement software.
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FTIR spectra of SOFC with LSCNT layer fueled by biogas mixture at 750 C (pure)
Open Research DataThe dataset contains the FTIR spectra collected during the electrical measurements DIR-SOFC with LSCNT layer. The SOFC was reduced at 800degC in H2 prior to mesurements. The spectra were collected every 10 min.
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Spectroscopic properties of Rhodamine B entrapped in hybrid porous nanolayers at high dye concentration
PublicationThe preparation procedure and characterization of Rhodamine B entrapped in zirconia, silica and mixed silica–zirconia nanolayers is described. The nanolayers were produced by the sol–gel spin-coating technique. The pronounced effect of the dye concentration on the absorption and fluorescence spectra as well as on time-resolved fluorescence spectra was found. The results show that the aggregation of Rhodamine B is stronger in silica...
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Response of a fiber-optic Fabry-Pérot interferometer to refractive index and absorption changes – modelling and experiments
PublicationThis paper describes how the refractive index and the absorption of investigated substances change the spectrum of the optical radiation at the output of the fiber-optic Fabry-Pérot interferometer. The modeling of the operation of the interferometer takes into account not only the spectra of the refractive index and the absorption of the medium that is inside the cavity, but also spectra of the refractive indices of the core and...
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FTIR spectra of SOFC with LSCNT layer fueled by H2 and 20ppm H2S/biogas mixture at 750 C - cyclic measurements (12h per cycle)
Open Research DataThe dataset contains the FTIR spectra collected during the cyclic measurements of H2S poisoning in DIR-SOFC with LSCNT layer. The H2S poisoning and H2 regenrating cycles were 12 h each. The spectra were collected every 10 min.
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Effect of electrode resistance on admittance spectra of planar organic device carrying SCLC and on charge carrier mobility extracted from susceptance
PublicationThe work presents small signal admittance spectra of a sandwich system with thin organic layer carrying a space charge limited current. The effect of series resistance of electrodes on the spectra is discussed. Spectra of small signal capacitance are added to get more detailed insight. The analysis performed shows that the series resistance can affect both parts of small signal response within a whole range of frequency. Moreover,...
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Photoelectron spectroscopy of brominated derivative of pyrimidine: 2-bromopyrimidine
PublicationIn this study the brominated derivative of pyrimidine, 2-bromopyrimidine, was investigated by photoelectron spectroscopy. Outer valence photoelectron spectra recorded at 21.22, 45 and 100 eV photon energy for this compound are presented. The recorded spectra have a higher resolution than that previously reported in the literature. The bromine 3d and 3p edge photoelectron spectra have also been recorded in a photon impact experiment...
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Interactions of PDA tetramers with the Au surfaces
Open Research DataThis dataset contains electrostatic difference potential (EDP) maps, density of states (DOS) spectra, and adsorption geometries of cyclic tetramers on the Au surface. The real polydopamine was modelled either as the cyclic tetramers in the oxidised (indolequinone, IQ) and reduced (dihydroxyindole, DHI) chemistries with all units being the same - either...
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FTIR spectra of reference SOFC fueled by H2 and 20ppm H2S/biogas mixture at 750 C - cyclic measurements (12h per cycle)
Open Research DataThe dataset contains the FTIR spectra collected during the cyclic measurements of H2S poisoning in DIR-SOFC without LSCNT layer. The H2S poisoning and H2 regenrating cycles were 12 h each. The spectra were collected every 10 min.
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Electrochemical impedance spectroscopy and Distribution of Relaxation Times analysis results for porous SrTi0.30Fe0.70O3-d oxygen electrode measured at 800 °C and 15% oxygen partial pressure
Open Research DataThis dataset contains electrochemical impedance spectroscopy and Distribution of Relaxation Times analysis results for symmetrical cell with porous SrTi0.30Fe0.70O3-d oxygen electrodes sintered at 800 °C. EIS spectra were measured at 800 °C and 15% of oxygen partial pressure. Spectra of two RCPE elements from equivalent circuit , are also included....
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Electrochemical impedance spectroscopy and Distribution of Relaxation Times analysis results for porous SrTi0.30Fe0.70O3-d oxygen electrode measured at 700 °C and 100% oxygen partial pressure
Open Research DataThis dataset contains electrochemical impedance spectroscopy and Distribution of Relaxation Times analysis results for symmetrical cell with porous SrTi0.30Fe0.70O3-d oxygen electrodes sintered at 800 °C. EIS spectra were measured at 700 °C and 100% of oxygen partial pressure. Spectra of two RCPE elements from equivalent circuit , are also included....
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Electrochemical impedance spectroscopy and Distribution of Relaxation Times analysis results for porous SrTi0.30Fe0.70O3-d oxygen electrode measured at 700 °C and 20% oxygen partial pressure
Open Research DataThis dataset contains electrochemical impedance spectroscopy and Distribution of Relaxation Times analysis results for symmetrical cell with porous SrTi0.30Fe0.70O3-d oxygen electrodes sintered at 800 °C. EIS spectra were measured at 700 °C and 20% of oxygen partial pressure. Spectra of two RCPE elements from equivalent circuit , are also included....
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Electrochemical impedance spectroscopy and Distribution of Relaxation Times analysis results for porous SrTi0.30Fe0.70O3-d oxygen electrode measured at 700 °C and 5% oxygen partial pressure
Open Research DataThis dataset contains electrochemical impedance spectroscopy and Distribution of Relaxation Times analysis results for symmetrical cell with porous SrTi0.30Fe0.70O3-d oxygen electrodes sintered at 800 °C. EIS spectra were measured at 700 °C and 5% of oxygen partial pressure. Spectra of two RCPE elements from equivalent circuit , are also included. Results...
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Electrochemical impedance spectroscopy and Distribution of Relaxation Times analysis results for porous SrTi0.30Fe0.70O3-d oxygen electrode measured at 600 °C and 15% oxygen partial pressure
Open Research DataThis dataset contains electrochemical impedance spectroscopy and Distribution of Relaxation Times results for symmetrical cell with porous SrTi0.30Fe0.70O3-d oxygen electrodes sintered at 800 °C. EIS spectra were measured at 600 °C and 15% of oxygen partial pressure. Spectra of two RCPE elements from equivalent circuit , are also included. Results converted...
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Electrochemical impedance spectroscopy and Distribution of Relaxation Times analysis results for porous SrTi0.30Fe0.70O3-d oxygen electrode measured at 700 °C and 15% oxygen partial pressure
Open Research DataThis dataset contains electrochemical impedance spectroscopy and Distribution of Relaxation Times analysis results for symmetrical cell with porous SrTi0.30Fe0.70O3-d oxygen electrodes sintered at 800 °C. EIS spectra were measured at 700 °C and 15% of oxygen partial pressure. Spectra of two RCPE elements from equivalent circuit , are also included....
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Results of EIS measuremnts and DRT analysis of SrTi0.30Fe0.70O3-d oxygen electrode at 800 °C and 1% oxygen partial pressure by using three R-CPE fiting elements
Open Research DataThis dataset contains electrochemical impedance spectroscopy and Distribution of Relaxation Times analysis results for symmetrical cell with porous SrTi0.30Fe0.70O3-d oxygen electrodes sintered at 800 °C. EIS spectra were measured at 800 °C and 1% of oxygen partial pressure. EIS and DRT spectra of simmulated three R-CPE elements from equivalent circuit,...
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Results of EIS measuremnts and DRT analysis of SrTi0.30Fe0.70O3-d oxygen electrode at 800 °C and 1% oxygen partial pressure by using two R-CPE fiting elements
Open Research DataThis dataset contains electrochemical impedance spectroscopy and Distribution of Relaxation Times analysis results for symmetrical cell with porous SrTi0.30Fe0.70O3-d oxygen electrodes sintered at 800 °C. EIS spectra were measured at 800 °C and 1% of oxygen partial pressure. EIS and DRT spectra of simmulated two R-CPE elements from equivalent circuit,...
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Vapor correction of FTIR spectra – A simple automatic least squares approach
PublicationFTIR spectroscopy is one of the best techniques to study intermolecular interactions. However, such an application requires high quality spectra with as little noise as possible, which are often difficult to obtain. One of the main sources of unwanted interference is water vapor. Here a robust method is proposed for automatic, fast and reliable vapor correction of FTIR spectra. The presented least squares approach of vapor subtraction...
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Fourier-transform infrared spectroscopy (FTIR) spectra of bulk boron and borophene flakes
Open Research DataThese data contain Fourier-transform infrared spectroscopy (FTIR) spectra of bulk boron and borophene flakes obtained during ball milling (450 rpm, 6 h, 1 g). Spectra were acquired to investigate the chemical bonds and functional groups on the surface of the pristine boron and borophene flakes.
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Contribution of dynamic vehicle loads to pavement failure
PublicationPavement surfaces are not ideally even, which causes dynamic loads of vehicle axles. Distribution of dynamic loads of a given axle is similar to normal distribution and can be described by static load and dynamic load coefficient. The dynamic load coefficient depends on road profile, vehicle speed, properties of suspensions and static load of axle. While for a given road section road profile remains constant, vehicle speed and...
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Photoluminescence of partially reduced Eu2+/Eu3+ active centers in a NaF–Al2O3–P2O5 glassy matrix with tunable smooth spectra
PublicationIn this work, a series of photoluminescent materials have been synthesized based on optically transparent and chemically stable glasses of the nominal composition Na3Al2(PO4)2F3 (NaF–Al2O3–P2O5 system) doped with 1 wt% of europium. It has been shown that the synthesis conditions (mainly the temperature and duration of the melting stage under reducing conditions) strongly affected the photoluminescence spectra of the material. This...
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Emission spectra of UV and fluorescent lamps
Open Research DataData contain emision spectra of two different UV lamps: Special "TL"E 22W/10 Black light (Philips) and Semilac UV, 36 W and also Fluorescent lamp: L22W/840 Circular Cool White, Lumilux (Osram). These spectra were recorded by USB4000 Fiber Optic Spectrometer.
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Optical Spectroscopic Studies of Tetrahydrofuran Fragmentation Induced by Collisions with Dihydrogen Cations
PublicationCollisions of dihydrogen cations with tetrahydrofuran molecules have been studied. Luminescence spectra and the emission functions of the excited products at projectile energies ranging from 8 to 1000 eV have been measured using collision-induced emission spectroscopy. The recorded spectra are dominated by the atomic lines of the hydrogen Balmer series, whose intensities decrease more quickly than derived by the quantum-theoretical...
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The absorption and fluorescence spectra of novel bisacridines (IKE15-19, IKE21) and IE10, potential antifungal agents
Open Research DataOptical measurements of novel bisacridines (IKE15-19, IKE21) and IE10 were conducted. The absorption spectra were recorded from 300 to 800 nm. The fluorescence emission spectra were determined with excitation and emission wavelengths described in the file. All measurements were recorded using a multiplate reader, Tecan Spark 10M.
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FTIR spectra of V2O5 nanostructures
Open Research DataThe DataSet contains FTIR spectra of vanadium pentaoxide nanostructures obtained by the sol-gel with different annealing temperatures under synthetic air.
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Electronic States of Tris(bipyridine) Ruthenium(II) Complexes in Neat Solid Films Investigated by Electroabsorption Spectroscopy
PublicationWe present the electric field-induced absorption (electroabsorption, EA) spectra of the solid neat films of tris(bipyridine) Ru(II) complexes, which were recently functionalized in our group as photosensitizers in dye-sensitized solar cells, and we compare them with the results obtained for an archetypal [Ru(bpy)3]2+ ion (RBY). We argue that it is difficult to establish a unique set of molecular parameter values by discrete parametrization...